Information card for entry 2104987

Structure parameters

• Common name: LD 489
• Formula: C15 H15 F3 N2 O2
• Calculated formula: C15 H15 F3 N2 O2
• SMILES: [C@H]1(c2cc3c(cc(=O)oc3nc2N([C@@H](C1)C)C)C(F)(F)F)C.[C@@H]1(c2cc3c(cc(=O)oc3nc2N([C@H](C1)C)C)C(F)(F)F)C
• Title of publication: Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473
• Authors of publication: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 560 - 568
• a: 8.9941 ± 0.0005 Å
• b: 11.2954 ± 0.0006 Å
• c: 14.3536 ± 0.0009 Å
• α: 90°
• β: 102.537 ± 0.003°
• γ: 90°
• Cell volume: 1423.44 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes